MMsINC Database Search


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MMsINC code: MMs01661096

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)N\N=C\c1cccc(OCC)c1O)cccc2

InChI:

InChI=1/C19H17F3N4O3/c1-2-29-15-9-5-6-12(17(15)28)10-23-25-16(27)11-26-14-8-4-3-7-13(14)24-18(26)19(20,21)22/h3-10,28H,2,11H2,1H3,(H,25,27)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.603 kcal/mol

Physical Properties
Molecular Weight: 406.364 g/mol	logS: -4.78231	SlogP: 3.8876	Reactive groups: 0

Topological Properties
Globularity: 0.0920879	Sterimol/B1: 2.13613	Sterimol/B2: 4.51215	Sterimol/B3: 5.70937
Sterimol/B4: 8.209	Sterimol/L: 17.0768

Surface and Volume Properties
Accessible surface: 660.202	Positive charged surface: 371.746	Negative charged surface: 288.456	Volume: 346.5
Hydrophobic surface: 420.923	Hydrophilic surface: 239.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.